[Pw_forum] convergence

[Arles V. Gil Rebaza]

Tommaso, in your input file are some miskates,  celldm(3) = 5.217 ...???
 please read la manual of QE, celldm(3) means c/a, i.e.  3.588/5.217.
Why a k-mesh of 4 4 12, maybe you sholud try 12 12 4, !!! or optimize the
value of k-points., ecutwfc = 40 ..?? are you sure..!!??

Best

PhD. Arles V. Gil Rebaza
Instituto de Física de La Plata
La Plata - Argentina



2014-04-28 13:33 GMT-03:00 Tommaso Francese <neutrinofrancese at gmail.com>:

> Dear all,
> i’m trying to make a scf calculation for having the DOS of tetragonal
> zirconia. But it doesn’t reach convergence. Can anyone help me define where
> i’m making mistakes?
> Thanks in advance,
> Tommaso Francese
> Cà Foscari University
>
>
> The code is:
>
>
> &CONTROL
>                  calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = '/home/***/QE/espresso-5.0.2/tmp/' ,
>                   pseudo_dir = '/home/***/upf_files/' ,
>                       prefix = 'tetragonal' ,
>                      disk_io = 'default' ,
>  /
>  &SYSTEM
>                        ibrav = 6,
>                    celldm(1) = 3.588,
>                    celldm(3) = 5.217,
>                          nat = 24,
>                         ntyp = 2,
>                      ecutwfc = 40 ,
>                      ecutrho = 160 ,
>                         nbnd = 80,
>                    input_dft = 'B3LYP' ,
>                  occupations = 'tetrahedra' ,
>                     smearing = 'marzari-vanderbilt' ,
>             exxdiv_treatment = 'gygi-baldereschi' ,
>                         nqx1 = 4 ,
>                         nqx2 = 4 ,
>                         nqx3 = 12 ,
>  /
>  &ELECTRONS
>                     conv_thr = 1.D-4 ,
>                  mixing_mode = 'plain' ,
>                  mixing_beta = 0.7 ,
>              diagonalization = 'david' ,
>               diago_full_acc = .true. ,
>  /
> ATOMIC_SPECIES
>    Zr   91.22400  Zr.pz-mt_fhi.UPF
>     O   15.99900  O.pz-mt_fhi.UPF
> ATOMIC_POSITIONS alat
>    Zr      0.750000000    0.250000000    0.250000000
>    Zr      0.250000000    0.750000000    0.250000000
>    Zr      0.250000000    0.250000000    0.750000000
>    Zr      0.750000000    0.750000000    0.750000000
>    Zr      0.750000000    0.750000000    0.250000000
>    Zr      0.250000000    0.250000000    0.250000000
>    Zr      0.250000000    0.750000000    0.750000000
>    Zr      0.750000000    0.250000000    0.750000000
>     O      0.250000000    0.250000000    0.060200000
>     O      0.750000000    0.750000000    0.060200000
>     O      0.250000000    0.750000000    0.560200000
>     O      0.750000000    0.250000000    0.560200000
>     O      0.250000000    0.750000000    0.439800000
>     O      0.750000000    0.250000000    0.439800000
>     O      0.250000000    0.250000000    0.939800000
>     O      0.750000000    0.750000000    0.939800000
>     O      0.250000000    0.250000000    0.439800000
>     O      0.750000000    0.750000000    0.439800000
>     O      0.250000000    0.750000000    0.939800000
>     O      0.750000000    0.250000000    0.939800000
>     O      0.250000000    0.750000000    0.060200000
>     O      0.750000000    0.250000000    0.060200000
>     O      0.250000000    0.250000000    0.560200000
>     O      0.750000000    0.750000000    0.560200000
> K_POINTS automatic
>   4 4 12   1 1 1
>
>
>
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###--------->   Arles V.   <---------###
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